N,N-bis(4-methoxyphenyl)-2-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]quinolin-6-amine iodide

C31H28IN3O2 — CID 176897042

About N,N-bis(4-methoxyphenyl)-2-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]quinolin-6-amine iodide

N,N-bis(4-methoxyphenyl)-2-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]quinolin-6-amine iodide (PubChem CID 176897042) has the molecular formula C31H28IN3O2 and a molecular weight of 601.49 g/mol. Its IUPAC name is N,N-bis(4-methoxyphenyl)-2-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]quinolin-6-amine iodide.

Molecular Properties

• Compound Name: N,N-bis(4-methoxyphenyl)-2-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]quinolin-6-amine iodide
• PubChem CID: 176897042
• Molecular Formula: C31H28IN3O2
• Molecular Weight: 601.49 g/mol
• Exact Mass: 601.12
• IUPAC Name: N,N-bis(4-methoxyphenyl)-2-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]quinolin-6-amine iodide
• SMILES: COc1ccc(N(c2ccc(OC)cc2)c2ccc3nc(C=Cc4cc[n+](C)cc4)ccc3c2)cc1.[I-]
• InChI: InChI=1S/C31H28N3O2.HI/c1-33-20-18-23(19-21-33)4-6-25-7-5-24-22-28(12-17-31(24)32-25)34(26-8-13-29(35-2)14-9-26)27-10-15-30(36-3)16-11-27;/h4-22H,1-3H3;1H/q+1;/p-1
• InChIKey: ZDMBINQYUOFUFU-UHFFFAOYSA-M
• XLogP: 3.72
• TPSA: 38.47 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.49
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-methoxyphenyl)-2-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]quinolin-6-amine iodide?

The IUPAC name of N,N-bis(4-methoxyphenyl)-2-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]quinolin-6-amine iodide (CID 176897042) is N,N-bis(4-methoxyphenyl)-2-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]quinolin-6-amine iodide.

What is the SMILES notation for N,N-bis(4-methoxyphenyl)-2-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]quinolin-6-amine iodide?

The canonical SMILES for N,N-bis(4-methoxyphenyl)-2-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]quinolin-6-amine iodide is COc1ccc(N(c2ccc(OC)cc2)c2ccc3nc(C=Cc4cc[n+](C)cc4)ccc3c2)cc1.[I-].

What is the InChIKey of N,N-bis(4-methoxyphenyl)-2-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]quinolin-6-amine iodide?

The InChIKey is ZDMBINQYUOFUFU-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H28N3O2.HI/c1-33-20-18-23(19-21-33)4-6-25-7-5-24-22-28(12-17-31(24)32-25)34(26-8-13-29(35-2)14-9-26)27-10-15-30(36-3)16-11-27;/h4-22H,1-3H3;1H/q+1;/p-1.

What are the key properties of N,N-bis(4-methoxyphenyl)-2-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]quinolin-6-amine iodide?

N,N-bis(4-methoxyphenyl)-2-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]quinolin-6-amine iodide has a molecular weight of 601.49 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-methoxyphenyl)-2-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]quinolin-6-amine iodide is sourced from PubChem (CID 176897042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).